({5-[1-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine

• ChemBase编号: 771353
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(n(nc1c1ccncc1)CCCC)c1oc(cc1)CN(C)C
• Canonical SMILES: CCCCn1nc(nc1c1ccc(o1)CN(C)C)c1ccncc1
• InChI: InChI=1S/C18H23N5O/c1-4-5-12-23-18(16-7-6-15(24-16)13-22(2)3)20-17(21-23)14-8-10-19-11-9-14/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: CZJWMANUTFAEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[1-butyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]furan-2-yl}methyl)dimethylamine
• IUPAC传统名: ({5-[2-butyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]furan-2-yl}methyl)dimethylamine
• 别名: 1-[5-(1-butyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-2-furyl]-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13068329
• LogD (pH = 7.4): 1.9185523
• Log P: 2.9725082
• 摩尔折射率: 127.176 cm^3
• 极化性: 37.12439 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7